(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

C27H37Cl2NO2 — CID 162921738

IUPAC(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]3CC[C@](O)(C/N=C/c4cc(Cl)cc(Cl)c4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H37Cl2NO2/c1-25-10-4-3-5-18(25)6-7-20-21(25)8-11-26(2)22(20)9-12-27(26,32)16-30-15-17-13-19(28)14-23(29)24(17)31/h13-15,18,20-22,31-32H,3-12,16H2,1-2H3/b30-15+/t18-,20+,21+,22-,25+,26-,27+/m1/s1
InChIKeyOAALXLVVEQAVAA-HWCXKMOBSA-N
MW478.50 g/mol
LogP7.28
Rot. Bonds3

About (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 162921738) has the molecular formula C27H37Cl2NO2 and a molecular weight of 478.50 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID162921738
Molecular FormulaC27H37Cl2NO2
Molecular Weight478.50 g/mol
Exact Mass477.22
IUPAC Name(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]3CC[C@](O)(C/N=C/c4cc(Cl)cc(Cl)c4O)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C27H37Cl2NO2/c1-25-10-4-3-5-18(25)6-7-20-21(25)8-11-26(2)22(20)9-12-27(26,32)16-30-15-17-13-19(28)14-23(29)24(17)31/h13-15,18,20-22,31-32H,3-12,16H2,1-2H3/b30-15+/t18-,20+,21+,22-,25+,26-,27+/m1/s1
InChIKeyOAALXLVVEQAVAA-HWCXKMOBSA-N
XLogP7.28
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,13S,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135549399
(5S,8R,9S,10S,13S,14R,17R)-17-[[(2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135677488
(5R,8R,9S,10S,13S,14S,17R)-17-[[(5-bromo-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772016
(5R,8R,9S,10S,13S,14S,17R)-17-[[(2-hydroxy-3-methoxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 136772003
(10S,13S,17S)-17-[[(2-hydroxy-5-nitrophenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 135840519
(10'R,13'S,17'S)-17'-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 135623754
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(5R,8R,9R,10S,13S,14R,17S)-17-(aziridin-1-ylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897924
(5S,8R,9S,10S,13R,14R,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11891525
(10S,13S,17S)-17-[(2-hydroxyethylamino)methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 17386576
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 162921738) is (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]3CC[C@](O)(C/N=C/c4cc(Cl)cc(Cl)c4O)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is OAALXLVVEQAVAA-HWCXKMOBSA-N. The full InChI is InChI=1S/C27H37Cl2NO2/c1-25-10-4-3-5-18(25)6-7-20-21(25)8-11-26(2)22(20)9-12-27(26,32)16-30-15-17-13-19(28)14-23(29)24(17)31/h13-15,18,20-22,31-32H,3-12,16H2,1-2H3/b30-15+/t18-,20+,21+,22-,25+,26-,27+/m1/s1.
What are the key properties of (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 478.50 g/mol, XLogP of 7.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10S,13R,14R,17R)-17-[[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]methyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 162921738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).